[Wien] Space group not found

[Iglesias Roberto]

Dear Bogdan
 
Hi, the problem is this:
 
   double rop[48][3];
 
then later in the code:
 
     rop[0][0]=0.; rop[0][1]=1./2; rop[0][2]=1./3; rop[0][3]=2./3;
                                                                  ~~~~~~~~~~
... 
     rop[0][0]=0.; rop[0][1]=1./4; rop[0][2]=1./2; rop[0][3]=3./4;
                                                                   ~~~~~~~~~~
...
    for(j3=0;j3<=3;j3++) {
               ~~~~~~~~~
      Rsh[nsh][0]=rop[0][j1];
      Rsh[nsh][1]=rop[0][j2];
      Rsh[nsh][2]=rop[0][j3];
....
 
You have a problem there, this is C, not Fortran... Please check if the data is well aligned in rop matrix.
 
By the way, I checked with both icc and cc and the error was the same. With cc the struct file works in other 32 bit platforms, but it seems to have problems in the Opteron cluster. Could it be a conversion problem (int, long)?
 
Best regards
 
Roberto
 
 
 

 
________________________________

De: wien-bounces at zeus.theochem.tuwien.ac.at en nombre de B. Yanchitsky
Enviado el: mié 09/08/2006 14:43
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Space group not found



Dear Roberto,

Could you send the struct file, to check that problem is in C code?

Regards,
Bogdan


Iglesias Roberto wrote:
> Hello all!
> 
> I've just installed WIEN2k_06.03 into an Opteron cluster with dual core AMD Opteron 2.4 GHz computing nodes, SL4, Intel compiler and libraries. There were no errors in the compilation. I tested the installation with pure bcc Fe. First, I tried to run a calculation (runsp_lapw)  with a system previously initialized in my local computer and the results coincide very well. But when I tried to initialize it directly in the cluster, I got this message in the sgroup step:
> 
> 
> -----> continue with sgroup or edit the bccFe.struct file (c/e)
> c
>
>>  sgroup      (11:29:22) Error in find_space_group(), space group not found.
>
> Error in find_space_group(), space group not found.
> diff: bccFe.outputsgroup: No such file or directory
> diff: bccFe.outputsgroup1: No such file or directory
> Error in find_space_group(), space group not found.
> 0.000u 0.003s 0:00.00 0.0%      0+0k 0+0io 0pf+0w
> error: command   /home3/iglesias/WIEN2k_06.03/sgroup -wi bccFe.struct -wo bccFe.struct_sgroup  -set-TOL=0.00001   failed
>
> 
>
> I have tried to recompile again with some different options in the compiler and checked it against the installation in my own computer and still cannot see where the problem comes from. I have not been able to find anything like this in the mailing list.
>
> Any hints would be welcome!
>
> Cheers
>
> 
>
> Roberto Iglesias
>
> 
>
> 
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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>
>

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